Compound Detail
CHEMBL5555272
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Basic Information
| ChEMBL ID | CHEMBL5555272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIXOSUQGEBHZSS-DTQAZKPQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.51
ALogP
5
HBA
4
HBD
112.2
PSA (Ų)
0.17
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.08 | 7.08 | 84.1 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.31 | 6.31 | 489.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.66 | 5.66 | 2192.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 1.98 | nM | 8.7 | Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... | 38224650 |
| Histone deacetylase 1 | IC50 | = | 17.9 | nM | 7.75 | Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... | 38224650 |
| Histone deacetylase 2 | IC50 | = | 84.1 | nM | 7.08 | Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... | 38224650 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 489.0 | nM | 6.31 | Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) ... | 38224650 |
| MV4-11 | IC50 | = | 2192.0 | nM | 5.66 | Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... | 38224650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 1 | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 2 | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | Nicotinamide phosphoribosyltransferase | 1 |
| 38224650 | 10.1016/j.ejmech.2024.116127 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine